CID 6433889

7-ketocytochalasin d

Structural Information

Molecular Formula
C30H35NO6
SMILES
C[C@H]1C/C=C/[C@H]2C(=O)C(=C)[C@H]([C@@H]3C2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C
InChI
InChI=1S/C30H35NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-25,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,29+,30?/m0/s1
InChIKey
URDNQMPFCSWQIG-NIURYRHESA-N
Compound name
[(2R,3E,5R,7S,9E,11R,14S,15R,16S)-16-benzyl-5-hydroxy-5,7,14-trimethyl-13-methylidene-6,12,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.24643 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.25371 217.8
[M+Na]+ 528.23565 227.0
[M+NH4]+ 523.28025 223.4
[M+K]+ 544.20959 219.7
[M-H]- 504.23915 219.1
[M+Na-2H]- 526.22110 220.5
[M]+ 505.24588 219.1
[M]- 505.24698 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.